data_LQG # _chem_comp.id LQG _chem_comp.name "5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H9 N5 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-10-17 _chem_comp.pdbx_modified_date 2017-01-20 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 239.233 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LQG _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 5H24 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal LQG C1 C1 C 0 1 Y N N 33.243 77.634 -5.268 1.166 1.504 -0.000 C1 LQG 1 LQG C2 C2 C 0 1 Y N N 33.882 78.836 -5.720 2.511 1.947 -0.017 C2 LQG 2 LQG C3 C3 C 0 1 Y N N 34.647 78.925 -6.846 3.519 1.038 -0.019 C3 LQG 3 LQG C11 C4 C 0 1 Y N N 28.523 75.024 -5.453 -4.644 -1.069 -0.662 C11 LQG 4 LQG N N1 N 0 1 N N N 31.752 77.996 -3.249 -0.753 3.209 0.004 N LQG 5 LQG C C5 C 0 1 N N N 32.427 77.790 -4.159 0.096 2.455 0.002 C LQG 6 LQG C6 C6 C 0 1 Y N N 33.379 76.371 -5.952 0.890 0.141 0.008 C6 LQG 7 LQG N3 N2 N 0 1 Y N N 34.201 76.498 -7.150 1.913 -0.762 0.005 N3 LQG 8 LQG C5 C7 C 0 1 Y N N 34.545 75.545 -8.113 1.962 -2.126 0.011 C5 LQG 9 LQG N2 N3 N 0 1 Y N N 35.279 76.141 -9.077 3.222 -2.472 0.004 N2 LQG 10 LQG N1 N4 N 0 1 Y N N 35.451 77.445 -8.792 3.973 -1.427 -0.005 N1 LQG 11 LQG C4 C8 C 0 1 Y N N 34.802 77.708 -7.604 3.220 -0.340 -0.005 C4 LQG 12 LQG N4 N5 N 0 1 N N N 32.930 75.105 -5.781 -0.411 -0.296 0.018 N4 LQG 13 LQG C7 C9 C 0 1 N N N 32.057 74.661 -4.698 -1.509 0.674 0.021 C7 LQG 14 LQG C8 C10 C 0 1 Y N N 30.688 74.513 -5.312 -2.826 -0.058 0.033 C8 LQG 15 LQG O O1 O 0 1 Y N N 29.719 75.347 -4.802 -3.520 -0.445 -1.050 O LQG 16 LQG C10 C11 C 0 1 Y N N 28.737 74.018 -6.353 -4.681 -1.082 0.682 C10 LQG 17 LQG C9 C12 C 0 1 Y N N 30.132 73.693 -6.265 -3.511 -0.427 1.131 C9 LQG 18 LQG H1 H1 H 0 1 N N N 33.749 79.730 -5.129 2.734 3.004 -0.027 H1 LQG 19 LQG H2 H2 H 0 1 N N N 35.109 79.852 -7.152 4.547 1.370 -0.032 H2 LQG 20 LQG H3 H3 H 0 1 N N N 27.571 75.500 -5.271 -5.393 -1.486 -1.319 H3 LQG 21 LQG H4 H4 H 0 1 N N N 34.269 74.501 -8.090 1.115 -2.797 0.019 H4 LQG 22 LQG H5 H5 H 0 1 N N N 32.443 74.880 -6.625 -0.604 -1.246 0.024 H5 LQG 23 LQG H6 H6 H 0 1 N N N 32.404 73.697 -4.297 -1.435 1.304 0.908 H6 LQG 24 LQG H7 H7 H 0 1 N N N 32.037 75.408 -3.891 -1.447 1.296 -0.872 H7 LQG 25 LQG H8 H8 H 0 1 N N N 28.004 73.560 -7.000 -5.458 -1.506 1.301 H8 LQG 26 LQG H9 H9 H 0 1 N N N 30.650 72.942 -6.842 -3.221 -0.259 2.157 H9 LQG 27 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal LQG N2 N1 SING Y N 1 LQG N2 C5 DOUB Y N 2 LQG N1 C4 DOUB Y N 3 LQG C5 N3 SING Y N 4 LQG C4 N3 SING Y N 5 LQG C4 C3 SING Y N 6 LQG N3 C6 SING Y N 7 LQG C3 C2 DOUB Y N 8 LQG C10 C9 SING Y N 9 LQG C10 C11 DOUB Y N 10 LQG C9 C8 DOUB Y N 11 LQG C6 N4 SING N N 12 LQG C6 C1 DOUB Y N 13 LQG N4 C7 SING N N 14 LQG C2 C1 SING Y N 15 LQG C11 O SING Y N 16 LQG C8 O SING Y N 17 LQG C8 C7 SING N N 18 LQG C1 C SING N N 19 LQG C N TRIP N N 20 LQG C2 H1 SING N N 21 LQG C3 H2 SING N N 22 LQG C11 H3 SING N N 23 LQG C5 H4 SING N N 24 LQG N4 H5 SING N N 25 LQG C7 H6 SING N N 26 LQG C7 H7 SING N N 27 LQG C10 H8 SING N N 28 LQG C9 H9 SING N N 29 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor LQG InChI InChI 1.03 "InChI=1S/C12H9N5O/c13-6-9-3-4-11-16-15-8-17(11)12(9)14-7-10-2-1-5-18-10/h1-5,8,14H,7H2" LQG InChIKey InChI 1.03 HNQBUBGQBZCBSB-UHFFFAOYSA-N LQG SMILES_CANONICAL CACTVS 3.385 N#Cc1ccc2nncn2c1NCc3occc3 LQG SMILES CACTVS 3.385 N#Cc1ccc2nncn2c1NCc3occc3 LQG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(oc1)CNc2c(ccc3n2cnn3)C#N" LQG SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(oc1)CNc2c(ccc3n2cnn3)C#N" # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier LQG "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site LQG "Create component" 2016-10-17 PDBJ LQG "Initial release" 2017-01-25 RCSB #